3-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 427633
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(cc(c3)c3nc(OC)ccc3)OC)OCC2)c2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1cccc(n1)OC
• InChI: InChI=1S/C26H25N3O5/c1-32-22-13-16(20-8-5-9-23(27-20)33-2)12-17-15-29(10-11-34-25(17)22)24(30)14-21-18-6-3-4-7-19(18)26(31)28-21/h3-9,12-13,21H,10-11,14-15H2,1-2H3,(H,28,31)
• InChIKey: XDGFDRMUXRBHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.241418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7034535
• LogD (pH = 7.4): 2.7037535
• Log P: 2.7037573
• 摩尔折射率: 125.6115 cm^3
• 极化性: 49.312405 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.95
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 3